6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane

C36H41Br2ClN6O4 — CID 158104027

IUPAC6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane
SMILESC.C.Clc1ncccn1.O=C1CC2(CCN(c3ncccn3)CC2)Oc2ccc(Br)cc21.O=C1CC2(CCNCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C17H16BrN3O2.C13H14BrNO2.C4H3ClN2.2CH4/c18-12-2-3-15-13(10-12)14(22)11-17(23-15)4-8-21(9-5-17)16-19-6-1-7-20-16;14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13;5-4-6-2-1-3-7-4;;/h1-3,6-7,10H,4-5,8-9,11H2;1-2,7,15H,3-6,8H2;1-3H;2*1H4
InChIKeyFPPOMJGAOGTMDQ-UHFFFAOYSA-N
MW817.02 g/mol
LogP8.18
Rot. Bonds1

About 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane

6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane (PubChem CID 158104027) has the molecular formula C36H41Br2ClN6O4 and a molecular weight of 817.02 g/mol. Its IUPAC name is 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane.

Molecular Properties

Compound Name6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane
PubChem CID158104027
Molecular FormulaC36H41Br2ClN6O4
Molecular Weight817.02 g/mol
Exact Mass814.12
IUPAC Name6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane
SMILESC.C.Clc1ncccn1.O=C1CC2(CCN(c3ncccn3)CC2)Oc2ccc(Br)cc21.O=C1CC2(CCNCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C17H16BrN3O2.C13H14BrNO2.C4H3ClN2.2CH4/c18-12-2-3-15-13(10-12)14(22)11-17(23-15)4-8-21(9-5-17)16-19-6-1-7-20-16;14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13;5-4-6-2-1-3-7-4;;/h1-3,6-7,10H,4-5,8-9,11H2;1-2,7,15H,3-6,8H2;1-3H;2*1H4
InChIKeyFPPOMJGAOGTMDQ-UHFFFAOYSA-N
XLogP8.18
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.02
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane?
The IUPAC name of 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane (CID 158104027) is 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane.
What is the SMILES notation for 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane?
The canonical SMILES for 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane is C.C.Clc1ncccn1.O=C1CC2(CCN(c3ncccn3)CC2)Oc2ccc(Br)cc21.O=C1CC2(CCNCC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane?
The InChIKey is FPPOMJGAOGTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2.C13H14BrNO2.C4H3ClN2.2CH4/c18-12-2-3-15-13(10-12)14(22)11-17(23-15)4-8-21(9-5-17)16-19-6-1-7-20-16;14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13;5-4-6-2-1-3-7-4;;/h1-3,6-7,10H,4-5,8-9,11H2;1-2,7,15H,3-6,8H2;1-3H;2*1H4.
What are the key properties of 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane?
6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane has a molecular weight of 817.02 g/mol, XLogP of 8.18, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one;6-bromospiro[3H-chromene-2,4'-piperidine]-4-one;2-chloropyrimidine;methane is sourced from PubChem (CID 158104027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).